(1-ethyl-4-nitropyrrol-2-yl)-(4-hydroxypiperidin-1-yl)methanone

C12H17N3O4 — CID 43639715

IUPAC(1-ethyl-4-nitropyrrol-2-yl)-(4-hydroxypiperidin-1-yl)methanone
SMILESCCn1cc([N+](=O)[O-])cc1C(=O)N1CCC(O)CC1
InChIInChI=1S/C12H17N3O4/c1-2-13-8-9(15(18)19)7-11(13)12(17)14-5-3-10(16)4-6-14/h7-8,10,16H,2-6H2,1H3
InChIKeyMCNWRTZNUHWPBU-UHFFFAOYSA-N
MW267.28 g/mol
LogP1.01
Rot. Bonds3

About (1-ethyl-4-nitropyrrol-2-yl)-(4-hydroxypiperidin-1-yl)methanone

(1-ethyl-4-nitropyrrol-2-yl)-(4-hydroxypiperidin-1-yl)methanone (PubChem CID 43639715) has the molecular formula C12H17N3O4 and a molecular weight of 267.28 g/mol. Its IUPAC name is (1-ethyl-4-nitropyrrol-2-yl)-(4-hydroxypiperidin-1-yl)methanone.

Molecular Properties

Compound Name(1-ethyl-4-nitropyrrol-2-yl)-(4-hydroxypiperidin-1-yl)methanone
PubChem CID43639715
Molecular FormulaC12H17N3O4
Molecular Weight267.28 g/mol
Exact Mass267.12
IUPAC Name(1-ethyl-4-nitropyrrol-2-yl)-(4-hydroxypiperidin-1-yl)methanone
SMILESCCn1cc([N+](=O)[O-])cc1C(=O)N1CCC(O)CC1
InChIInChI=1S/C12H17N3O4/c1-2-13-8-9(15(18)19)7-11(13)12(17)14-5-3-10(16)4-6-14/h7-8,10,16H,2-6H2,1H3
InChIKeyMCNWRTZNUHWPBU-UHFFFAOYSA-N
XLogP1.01
TPSA88.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.28
LogP ≤ 51.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(1-ethyl-4-nitropyrrol-2-yl)-piperazin-1-ylmethanone
CID 43639663
(1-ethyl-4-nitropyrrol-2-yl)-[3-(methylamino)pyrrolidin-1-yl]methanone
CID 115300193
1-ethyl-N-(4-hydroxycyclohexyl)-4-nitropyrrole-2-carboxamide
CID 43639717
2-[1-(1-ethyl-4-nitropyrrole-2-carbonyl)azetidin-3-yl]acetic acid
CID 64605995
1-(1-ethyl-4-nitropyrrole-2-carbonyl)-3-methylpyrrolidine-3-carboxylic acid
CID 63146675
1-(1-ethyl-4-nitropyrrole-2-carbonyl)pyrrolidine-2-carboxylic acid
CID 43639675
2-[1-(1-ethyl-4-nitropyrrole-2-carbonyl)pyrrolidin-2-yl]acetic acid
CID 61371291
(4-amino-2-methylpiperidin-1-yl)-(1-ethyl-4-nitropyrrol-2-yl)methanone
CID 115312251
(1-ethylpyrrol-2-yl)-(4-hydroxypiperidin-1-yl)methanone
CID 43638941
1-ethyl-N-[(3R,4R)-4-hydroxypyrrolidin-3-yl]-N-methyl-4-nitropyrrole-2-carboxamide
CID 43639731
(1-ethyl-4-nitropyrrol-2-yl)-(2-methyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)methanone
CID 43639730
(4-hydroxy-3-methylpiperidin-1-yl)-(1-methyl-4-nitropyrrol-2-yl)methanone
CID 114680315

Frequently Asked Questions

What is the IUPAC name of (1-ethyl-4-nitropyrrol-2-yl)-(4-hydroxypiperidin-1-yl)methanone?
The IUPAC name of (1-ethyl-4-nitropyrrol-2-yl)-(4-hydroxypiperidin-1-yl)methanone (CID 43639715) is (1-ethyl-4-nitropyrrol-2-yl)-(4-hydroxypiperidin-1-yl)methanone.
What is the SMILES notation for (1-ethyl-4-nitropyrrol-2-yl)-(4-hydroxypiperidin-1-yl)methanone?
The canonical SMILES for (1-ethyl-4-nitropyrrol-2-yl)-(4-hydroxypiperidin-1-yl)methanone is CCn1cc([N+](=O)[O-])cc1C(=O)N1CCC(O)CC1.
What is the InChIKey of (1-ethyl-4-nitropyrrol-2-yl)-(4-hydroxypiperidin-1-yl)methanone?
The InChIKey is MCNWRTZNUHWPBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O4/c1-2-13-8-9(15(18)19)7-11(13)12(17)14-5-3-10(16)4-6-14/h7-8,10,16H,2-6H2,1H3.
What are the key properties of (1-ethyl-4-nitropyrrol-2-yl)-(4-hydroxypiperidin-1-yl)methanone?
(1-ethyl-4-nitropyrrol-2-yl)-(4-hydroxypiperidin-1-yl)methanone has a molecular weight of 267.28 g/mol, XLogP of 1.01, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1-ethyl-4-nitropyrrol-2-yl)-(4-hydroxypiperidin-1-yl)methanone is sourced from PubChem (CID 43639715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).